Correlations and the Magnetic Moment of MnSi

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• 作者：R.D. Collyer ; D.A. Browne
• 关键词：Density functional theory ; ; none ; color ; black"" href=""/science?_ob=MathURL&_method=retrieve&_udi=B6TVH-4R29FMC-15&_mathId=mml12&_user=10&_cdi=5535&_rdoc=255&_acct=C000050221&_version=1&_userid=10&md5=01c65cf13a8
• 刊名：Physica B
• 出版年：2008
• 出版时间：1 April 2008
• 年：2008
• 卷：403
• 期：5-9
• 页码：1420-1422
• 全文大小：279 K

文摘

We have investigated the origin of the anomalously low measured moment of MnSi VH-4R29FMC-15&_mathId=mml8&_user=10&_cdi=5535&_rdoc=255&_acct=C000050221&_version=1&_userid=10&md5=62458160f3db8de8f0545a645d783250"" title=""Click to view the MathML source"">(0.4μ_B/Mn) when compared to DFT calculations (1.0μ_B/Mn) by adding a Hubbard-U. By treating the Hubbard-U as an adjustable parameter, we have found two ground state solutions. For low values of U, a high-moment solution is energetically favored with μ248;1.0μ_B/Mn. For , the low-moment solution becomes favorable with a moment comparable to the experimental value. However, for any value of U, the calculation's predictions for the system under pressure do not agree with experiment.